3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid

C24H20ClNO5 — CID 71450010

IUPAC3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc4ccc(Cl)cc4n3)ccc12
InChIInChI=1S/C24H20ClNO5/c1-13-18-7-9-21(14(2)23(18)31-24(29)19(13)8-10-22(27)28)30-12-17-6-4-15-3-5-16(25)11-20(15)26-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,27,28)
InChIKeySTRORUAJCXLTID-UHFFFAOYSA-N
MW437.88 g/mol
LogP5.21
Rot. Bonds6

About 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid

3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid (PubChem CID 71450010) has the molecular formula C24H20ClNO5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
PubChem CID71450010
Molecular FormulaC24H20ClNO5
Molecular Weight437.88 g/mol
Exact Mass437.10
IUPAC Name3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc4ccc(Cl)cc4n3)ccc12
InChIInChI=1S/C24H20ClNO5/c1-13-18-7-9-21(14(2)23(18)31-24(29)19(13)8-10-22(27)28)30-12-17-6-4-15-3-5-16(25)11-20(15)26-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,27,28)
InChIKeySTRORUAJCXLTID-UHFFFAOYSA-N
XLogP5.21
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
The IUPAC name of 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid (CID 71450010) is 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid is Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc4ccc(Cl)cc4n3)ccc12.
What is the InChIKey of 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
The InChIKey is STRORUAJCXLTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO5/c1-13-18-7-9-21(14(2)23(18)31-24(29)19(13)8-10-22(27)28)30-12-17-6-4-15-3-5-16(25)11-20(15)26-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,27,28).
What are the key properties of 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid?
3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid has a molecular weight of 437.88 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid is sourced from PubChem (CID 71450010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).